Skip to content

Installation

Users install only the lightweight rootstock package. The heavy ML dependencies (PyTorch, MACE, FAIRChem, etc.) live in the pre-built environments on the cluster.

Requirements

  • Python 3.10 or later
  • Access to a supported HPC cluster (Della, Sophia, or a custom installation)

Install with pip

pip install rootstock

Install with uv

uv pip install rootstock

Verify Installation

After installation, verify that Rootstock is working:

from rootstock import RootstockCalculator

# Verify import works
print(f"Rootstock installed successfully")

You can also check available clusters from the command line:

rootstock resolve --cluster della --json

What Gets Installed

The rootstock package is intentionally minimal. It includes:

  • The RootstockCalculator ASE-compatible calculator
  • The i-PI protocol client/server implementation
  • CLI tools for cluster administrators

Heavy dependencies (PyTorch, CUDA, MACE, CHGNet, FAIRChem, etc.) are not installed on your system. They live in pre-built virtual environments managed by cluster administrators.